4-[(2S)-4-(2,5-dimethyltriazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline

C26H34FN7O2S — CID 168812752

IUPAC4-[(2S)-4-(2,5-dimethyltriazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
SMILES[H]/N=C/c1cc([C@H]2CN(S(=O)(=O)c3nn(C)nc3C)CCN2CC(C)C)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C26H34FN7O2S/c1-17(2)15-33-10-11-34(37(35,36)26-19(4)30-32(5)31-26)16-25(33)23-13-20(14-28)24(12-18(23)3)29-22-8-6-21(27)7-9-22/h6-9,12-14,17,25,28-29H,10-11,15-16H2,1-5H3/b28-14+/t25-/m1/s1
InChIKeyRIIAHSDAUZVQIU-HHSRISMTSA-N
MW527.67 g/mol
LogP4.02
Rot. Bonds8

About 4-[(2S)-4-(2,5-dimethyltriazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline

4-[(2S)-4-(2,5-dimethyltriazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline (PubChem CID 168812752) has the molecular formula C26H34FN7O2S and a molecular weight of 527.67 g/mol. Its IUPAC name is 4-[(2S)-4-(2,5-dimethyltriazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline.

Molecular Properties

Compound Name4-[(2S)-4-(2,5-dimethyltriazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
PubChem CID168812752
Molecular FormulaC26H34FN7O2S
Molecular Weight527.67 g/mol
Exact Mass527.25
IUPAC Name4-[(2S)-4-(2,5-dimethyltriazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
SMILES[H]/N=C/c1cc([C@H]2CN(S(=O)(=O)c3nn(C)nc3C)CCN2CC(C)C)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C26H34FN7O2S/c1-17(2)15-33-10-11-34(37(35,36)26-19(4)30-32(5)31-26)16-25(33)23-13-20(14-28)24(12-18(23)3)29-22-8-6-21(27)7-9-22/h6-9,12-14,17,25,28-29H,10-11,15-16H2,1-5H3/b28-14+/t25-/m1/s1
InChIKeyRIIAHSDAUZVQIU-HHSRISMTSA-N
XLogP4.02
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[(2S)-4-(2,5-dimethyltriazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4-(2,5-dimethyltriazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?
The IUPAC name of 4-[(2S)-4-(2,5-dimethyltriazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline (CID 168812752) is 4-[(2S)-4-(2,5-dimethyltriazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline.
What is the SMILES notation for 4-[(2S)-4-(2,5-dimethyltriazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?
The canonical SMILES for 4-[(2S)-4-(2,5-dimethyltriazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline is [H]/N=C/c1cc([C@H]2CN(S(=O)(=O)c3nn(C)nc3C)CCN2CC(C)C)c(C)cc1Nc1ccc(F)cc1.
What is the InChIKey of 4-[(2S)-4-(2,5-dimethyltriazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?
The InChIKey is RIIAHSDAUZVQIU-HHSRISMTSA-N. The full InChI is InChI=1S/C26H34FN7O2S/c1-17(2)15-33-10-11-34(37(35,36)26-19(4)30-32(5)31-26)16-25(33)23-13-20(14-28)24(12-18(23)3)29-22-8-6-21(27)7-9-22/h6-9,12-14,17,25,28-29H,10-11,15-16H2,1-5H3/b28-14+/t25-/m1/s1.
What are the key properties of 4-[(2S)-4-(2,5-dimethyltriazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?
4-[(2S)-4-(2,5-dimethyltriazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline has a molecular weight of 527.67 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4-(2,5-dimethyltriazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline is sourced from PubChem (CID 168812752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).